N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide

C37H31N5 — CID 166656838

IUPACN'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(\N)c1c(-c2nc(/C(=C/C)CC)cc(-c3cccc4ccccc34)n2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C37H31N5/c1-3-24(4-2)32-23-33(30-20-12-17-25-13-8-10-18-28(25)30)41-37(40-32)31-22-21-26-14-9-11-19-29(26)34(31)36(39)42-35(38)27-15-6-5-7-16-27/h3,5-23H,4H2,1-2H3,(H3,38,39,42)/b24-3+
InChIKeyRPYFMTAPYSWZAS-QHVLENNUSA-N
MW545.69 g/mol
LogP8.66
Rot. Bonds6

About N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide

N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide (PubChem CID 166656838) has the molecular formula C37H31N5 and a molecular weight of 545.69 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide
PubChem CID166656838
Molecular FormulaC37H31N5
Molecular Weight545.69 g/mol
Exact Mass545.26
IUPAC NameN'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(\N)c1c(-c2nc(/C(=C/C)CC)cc(-c3cccc4ccccc34)n2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C37H31N5/c1-3-24(4-2)32-23-33(30-20-12-17-25-13-8-10-18-28(25)30)41-37(40-32)31-22-21-26-14-9-11-19-29(26)34(31)36(39)42-35(38)27-15-6-5-7-16-27/h3,5-23H,4H2,1-2H3,(H3,38,39,42)/b24-3+
InChIKeyRPYFMTAPYSWZAS-QHVLENNUSA-N
XLogP8.66
TPSA88.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenecarboximidoyl)-6-benzo[c]carbazol-7-ylpyridine-2-carboximidamide
CID 145299410
N-[2-[[4-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]phenyl]methyl]-1-phenylbutylidene]benzenecarboximidamide
CID 146647292
N'-(benzenecarboximidoyl)-1-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]naphthalene-2-carboximidamide
CID 135245314
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
N'-(benzenecarboximidoyl)-2-carbazol-9-ylbenzenecarboximidamide
CID 142318949
N-[anilino-(4-naphthalen-1-ylphenyl)methylidene]-4-naphthalen-1-ylbenzenecarboximidamide
CID 143316965
N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide
CID 174289167
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide
CID 137302877
2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-methylphenol
CID 136592861
N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide
CID 166656564
N'-(benzenecarboximidoyl)-3,4-di(carbazol-9-yl)-2-naphthalen-2-ylbenzenecarboximidamide
CID 142318992

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide (CID 166656838) is N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide is [H]/N=C(/N=C(\N)c1c(-c2nc(/C(=C/C)CC)cc(-c3cccc4ccccc34)n2)ccc2ccccc12)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The InChIKey is RPYFMTAPYSWZAS-QHVLENNUSA-N. The full InChI is InChI=1S/C37H31N5/c1-3-24(4-2)32-23-33(30-20-12-17-25-13-8-10-18-28(25)30)41-37(40-32)31-22-21-26-14-9-11-19-29(26)34(31)36(39)42-35(38)27-15-6-5-7-16-27/h3,5-23H,4H2,1-2H3,(H3,38,39,42)/b24-3+.
What are the key properties of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide has a molecular weight of 545.69 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide is sourced from PubChem (CID 166656838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).